CID 5216012

Beta-d-lactopyranosylphenyl isothiocyanate

Structural Information

Molecular Formula
C19H25NO11S
SMILES
C1=CC(=CC=C1N=C=S)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O
InChI
InChI=1S/C19H25NO11S/c21-5-10-12(23)13(24)15(26)19(29-10)31-17-11(6-22)30-18(16(27)14(17)25)28-9-3-1-8(2-4-9)20-7-32/h1-4,10-19,21-27H,5-6H2
InChIKey
NGHKRXUEFMEWTE-UHFFFAOYSA-N
Compound name
2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

475.11484 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.12212 204.6
[M+Na]+ 498.10406 206.2
[M-H]- 474.10756 206.8
[M+NH4]+ 493.14866 205.5
[M+K]+ 514.07800 205.3
[M+H-H2O]+ 458.11210 196.2
[M+HCOO]- 520.11304 207.3
[M+CH3COO]- 534.12869 228.6
[M+Na-2H]- 496.08951 201.3
[M]+ 475.11429 204.8
[M]- 475.11539 204.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe